About 2-[3-(2,6-Diphenylpyrimidin-4-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
2-[3-(2,6-Diphenylpyrimidin-4-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 130210726) has the molecular formula C56H34N4S
and a molecular weight of 795.00 g/mol. Its IUPAC name is 2-[3-(2,6-diphenylpyrimidin-4-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine.
Molecular Properties
| Compound Name | 2-[3-(2,6-Diphenylpyrimidin-4-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine |
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| PubChem CID | 130210726 |
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| Molecular Formula | C56H34N4S |
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| Molecular Weight | 795.00 g/mol |
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| Exact Mass | 794.25 |
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| IUPAC Name | 2-[3-(2,6-diphenylpyrimidin-4-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine |
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| SMILES | C1=CC=C(C=C1)C2=CC(=NC(=N2)C3=CC=CC=C3)C4=CC(=CC(=C4)C5=CC6=C(C=C5)C7=CC=CC=C7C8=CC=CC=C86)C9=NC(=C1C2=CC=CC=C2SC1=N9)C1=CC=CC=C1 |
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| InChI | InChI=1S/C56H34N4S/c1-4-16-35(17-5-1)49-34-50(58-54(57-49)37-20-8-3-9-21-37)40-30-39(38-28-29-46-44-24-11-10-22-42(44)43-23-12-13-25-45(43)48(46)33-38)31-41(32-40)55-59-53(36-18-6-2-7-19-36)52-47-26-14-15-27-51(47)61-56(52)60-55/h1-34H |
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| InChIKey | RQTSJHSSVCMADD-UHFFFAOYSA-N |
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| XLogP | 14.10 |
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| TPSA | 79.80 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 61 |
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| Complexity | 1420 |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 795.00 |
| LogP ≤ 5 | 14.10 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-(2,6-Diphenylpyrimidin-4-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-[3-(2,6-Diphenylpyrimidin-4-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine (CID 130210726) is 2-[3-(2,6-diphenylpyrimidin-4-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-[3-(2,6-Diphenylpyrimidin-4-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-[3-(2,6-Diphenylpyrimidin-4-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine is C1=CC=C(C=C1)C2=CC(=NC(=N2)C3=CC=CC=C3)C4=CC(=CC(=C4)C5=CC6=C(C=C5)C7=CC=CC=C7C8=CC=CC=C86)C9=NC(=C1C2=CC=CC=C2SC1=N9)C1=CC=CC=C1.
What is the InChIKey of 2-[3-(2,6-Diphenylpyrimidin-4-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is RQTSJHSSVCMADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N4S/c1-4-16-35(17-5-1)49-34-50(58-54(57-49)37-20-8-3-9-21-37)40-30-39(38-28-29-46-44-24-11-10-22-42(44)43-23-12-13-25-45(43)48(46)33-38)31-41(32-40)55-59-53(36-18-6-2-7-19-36)52-47-26-14-15-27-51(47)61-56(52)60-55/h1-34H.
What are the key properties of 2-[3-(2,6-Diphenylpyrimidin-4-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine?
2-[3-(2,6-Diphenylpyrimidin-4-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 795.00 g/mol, XLogP of 14.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-Diphenylpyrimidin-4-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 130210726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).